[(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-2-yl]methylidene}amino]urea

• ChemBase编号: 209978
• 分子式: C30H45N3O9
• 平均质量: 591.693
• 单一同位素质量: 591.31558004
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4OC(C(C(C4)O)O)C)CC3)(CC[C@@H]12)O)/C=N/NC(=O)N)C)O
• Canonical SMILES: NC(=O)N/N=C/[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)OC1CC(O)C(C(O1)C)O
• InChI: InChI=1S/C30H45N3O9/c1-16-25(36)22(34)12-24(41-16)42-18-3-8-28(15-32-33-26(31)37)20-4-7-27(2)19(17-11-23(35)40-14-17)6-10-30(27,39)21(20)5-9-29(28,38)13-18/h11,15-16,18-22,24-25,34,36,38-39H,3-10,12-14H2,1-2H3,(H3,31,33,37)/b32-15+/t16?,18-,19+,20-,21+,22?,24?,25?,27+,28-,29-,30-/m0/s1
• InChIKey: DRFCSTUSXFRQFI-XZKRHAAFSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}amino]urea
• IUPAC传统名: (E)-{[(1S,2R,5S,7S,10R,11S,14R,15R)-5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-2-yl]methylidene}aminourea

登记号

• PubChem SID: 164265888
• PubChem CID: 16403055

理论计算性质

• Acid pKa: 7.182629
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): 0.1257432
• LogD (pH = 7.4): -0.28764594
• Log P: 0.13471615
• 摩尔折射率: 148.8755 cm^3
• 极化性: 59.235893 Å^3
• 极化表面积: 193.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds